6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H30ClFIN3O6 — CID 5165181

About 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5165181) has the molecular formula C39H30ClFIN3O6 and a molecular weight of 818.04 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5165181
• Molecular Formula: C39H30ClFIN3O6
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.09
• IUPAC Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C39H30ClFIN3O6/c1-51-26-14-17-32(46)30(18-26)34-27-15-16-28-33(37(49)44(35(28)47)25-12-8-23(42)9-13-25)29(27)19-31-36(48)45(43-24-10-6-22(41)7-11-24)38(50)39(31,34)20-2-4-21(40)5-3-20/h2-15,17-18,28-29,31,33-34,43,46H,16,19H2,1H3
• InChIKey: AOJZHCVAKQCPTC-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5165181) is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1.

What is the InChIKey of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is AOJZHCVAKQCPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30ClFIN3O6/c1-51-26-14-17-32(46)30(18-26)34-27-15-16-28-33(37(49)44(35(28)47)25-12-8-23(42)9-13-25)29(27)19-31-36(48)45(43-24-10-6-22(41)7-11-24)38(50)39(31,34)20-2-4-21(40)5-3-20/h2-15,17-18,28-29,31,33-34,43,46H,16,19H2,1H3.

What are the key properties of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 818.04 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5165181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).